[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium

C21H30N3OS+ — CID 8656279

IUPAC[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)Nc2ccc(C(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C21H29N3OS/c1-15(2)16-9-11-18(12-10-16)23-21(26)22-14-20(24(3)4)17-7-6-8-19(13-17)25-5/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/p+1/t20-/m0/s1
InChIKeyGSWNCLMWJYUSGU-FQEVSTJZSA-O
MW372.56 g/mol
LogP2.99
Rot. Bonds7

About [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8656279) has the molecular formula C21H30N3OS+ and a molecular weight of 372.56 g/mol. Its IUPAC name is [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8656279
Molecular FormulaC21H30N3OS+
Molecular Weight372.56 g/mol
Exact Mass372.21
IUPAC Name[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)Nc2ccc(C(C)C)cc2)[NH+](C)C)c1
InChIInChI=1S/C21H29N3OS/c1-15(2)16-9-11-18(12-10-16)23-21(26)22-14-20(24(3)4)17-7-6-8-19(13-17)25-5/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/p+1/t20-/m0/s1
InChIKeyGSWNCLMWJYUSGU-FQEVSTJZSA-O
XLogP2.99
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771351
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795978
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
[(1S)-1-(3-methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796033

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8656279) is [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium is COc1cccc([C@H](CNC(=S)Nc2ccc(C(C)C)cc2)[NH+](C)C)c1.
What is the InChIKey of [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is GSWNCLMWJYUSGU-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H29N3OS/c1-15(2)16-9-11-18(12-10-16)23-21(26)22-14-20(24(3)4)17-7-6-8-19(13-17)25-5/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/p+1/t20-/m0/s1.
What are the key properties of [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 372.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8656279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).